N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

C24H23ClF3N7 — CID 86345005

About N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 86345005) has the molecular formula C24H23ClF3N7 and a molecular weight of 501.94 g/mol. Its IUPAC name is N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
• PubChem CID: 86345005
• Molecular Formula: C24H23ClF3N7
• Molecular Weight: 501.94 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
• SMILES: Cn1nccc1-c1nnc(N2CCC(NCc3ccc(Cl)nc3C(F)(F)F)CC2)c2ccccc12
• InChI: InChI=1S/C24H23ClF3N7/c1-34-19(8-11-30-34)21-17-4-2-3-5-18(17)23(33-32-21)35-12-9-16(10-13-35)29-14-15-6-7-20(25)31-22(15)24(26,27)28/h2-8,11,16,29H,9-10,12-14H2,1H3
• InChIKey: LPUYIYZJBUNARZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.94
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The IUPAC name of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 86345005) is N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

What is the SMILES notation for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The canonical SMILES for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is Cn1nccc1-c1nnc(N2CCC(NCc3ccc(Cl)nc3C(F)(F)F)CC2)c2ccccc12.

What is the InChIKey of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The InChIKey is LPUYIYZJBUNARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7/c1-34-19(8-11-30-34)21-17-4-2-3-5-18(17)23(33-32-21)35-12-9-16(10-13-35)29-14-15-6-7-20(25)31-22(15)24(26,27)28/h2-8,11,16,29H,9-10,12-14H2,1H3.

What are the key properties of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 501.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 86345005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).